Hi Ezequiel,
deviations are not unexpected in general but not that large as you
report, so I wonder what's going on.. Could you please send me input
data and model files, as well as any ligand files you used. If you
customized some parameters, telling what were those would be helpful too.
Please send all files off-list to my email directly.
Thanks,
Pavel
On 12/6/15 22:36, Ezequiel Noguera wrote:
> Hello, I'm working in a refinement that I started some time ago. I
> noted that repeating the same refinement task using a newer version of
> phenix, the refinement statistics Before and After refinement are
> different from values of the old version (I used "restore job" from
> the Job history to repeat the same task in the two versions installed
> in the same PC). Any explanation? I'm worried about the rms deviation.
> Thanks in advance.
>> new version:
> R-work: start=0.1697, final=0.1761
> R-free: start=0.2011, final=0.2053
> Bonds: start=0.046, final=0.029
> Angles: start=1.321, final= 0.631
>> old version:
> R-work: start=0.1651, final=0.1657
> R-free: start=0.2018, final=0.2009
> Bonds: start=0.013, final=0.013
> Angles: start=1.409, final= 1.411
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